六元碳环邻位对称取代的Λ-型分子非线性光学系数的计算

高等学校化学学报 ›› 2010, Vol. 31 ›› Issue (7): 1436.

六元碳环邻位对称取代的Λ-型分子非线性光学系数的计算

罗姗姗, 仇永清, 刘春光, 孙世玲, 王荣顺

东北师范大学化学学院, 功能材料化学研究所, 长春 130024

收稿日期:2009-11-18 出版日期:2010-07-10 发布日期:2010-07-10
通讯作者: 仇永清, 男, 博士, 教授, 博士生导师, 主要从事应用量子化学研究. E-mail: qiuyq466@nenu.edu.cn
基金资助:
国家自然科学基金(批准号: 20873017)、长江学者和创新团队发展计划项目(批准号: IRT0714)资助.

Computational Study on Nonlinear Optical Properties of Λ-Shaped Molecules with Six-membered Carboatomic Ring of Symmetrical Substituent

LUO Shan-Shan, QIU Yong-Qing*, LIU Chun-Guang, SUN Shi-Ling, WANG Rong-Shun

Institute of Functional Material Chemisty, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China

Received:2009-11-18 Online:2010-07-10 Published:2010-07-10
Contact: QIU Yong-Qing. E-mail: qiuyq466@nenu.edu.cn
Supported by:
国家自然科学基金(批准号: 20873017)和长江学者和创新团队发展计划项目(批准号: IRT0714)资助.

摘要/Abstract

摘要：

采用密度泛函理论(DFT)的BHandHLYP /6-31G*方法, 对3类含有六元碳环的Λ-型分子的几何构型进行优化. 在优化结构的基础上, 结合有限场方法(FF)和含时密度泛函理论(TD-DFT)对分子的二阶非线性光学(NLO)活性及电子吸收光谱进行研究. 结果表明, 在拐点处环己烷的构象不同时, 分子电荷分布、偶极矩、极化率、二阶NLO系数和电子吸收光谱等变化很小. 以苯环为拐点片段的分子有所不同, 当支链取代基R增大时, 以苯环为拐点片段分子的极化率和二阶NLO系数增加明显.

关键词: Λ-型分子; 非线性光学性质; 密度泛函理论

Abstract:

Density functional theory(DFT) BHandHLYP at 6-31G* level was employed to optimize the structures of three kinds of Λ-shaped molecules with six-membered carboatomic ring. On the basis of obtaining stable molecular configuration, combined with finite field(FF) method and time-dependent density-functional theory(TD-DFT), the second-order nonlinear optical(NLO) property and molecular electric spectrum were calculated. The results indicate that when the conformation of cyclohexane of inflexion is different, the charge distrbution, the dipole moment, the polarizability, the second-order NLO coefficients and the electric spectrum of molecules are slightly variational. The molecule with benzene of inflexion is different from the molecules with cyclohexane of inflexion, when the substituting group R of branched chain is increscent, the polarizability and second-order NLO coefficient are more explicitly increased.

Key words: Λ-Shaped molecule; Nonlinear optical(NLO) property; Density functional theory

TrendMD:

罗姗姗, 仇永清, 刘春光, 孙世玲, 王荣顺. 六元碳环邻位对称取代的Λ-型分子非线性光学系数的计算. 高等学校化学学报, 2010, 31(7): 1436.

LUO Shan-Shan, QIU Yong-Qing*, LIU Chun-Guang, SUN Shi-Ling, WANG Rong-Shun. Computational Study on Nonlinear Optical Properties of Λ-Shaped Molecules with Six-membered Carboatomic Ring of Symmetrical Substituent. Chem. J. Chinese Universities, 2010, 31(7): 1436.

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